3-pyrimidin-4-ylsulfanylpropan-1-amine

C7H11N3S — CID 58684602

IUPAC3-pyrimidin-4-ylsulfanylpropan-1-amine
SMILESNCCCSc1ccncn1
InChIInChI=1S/C7H11N3S/c8-3-1-5-11-7-2-4-9-6-10-7/h2,4,6H,1,3,5,8H2
InChIKeyHCKSVLDUJITPMY-UHFFFAOYSA-N
MW169.25 g/mol
LogP0.92
Rot. Bonds4

About 3-pyrimidin-4-ylsulfanylpropan-1-amine

3-pyrimidin-4-ylsulfanylpropan-1-amine (PubChem CID 58684602) has the molecular formula C7H11N3S and a molecular weight of 169.25 g/mol. Its IUPAC name is 3-pyrimidin-4-ylsulfanylpropan-1-amine.

Molecular Properties

Compound Name3-pyrimidin-4-ylsulfanylpropan-1-amine
PubChem CID58684602
Molecular FormulaC7H11N3S
Molecular Weight169.25 g/mol
Exact Mass169.07
IUPAC Name3-pyrimidin-4-ylsulfanylpropan-1-amine
SMILESNCCCSc1ccncn1
InChIInChI=1S/C7H11N3S/c8-3-1-5-11-7-2-4-9-6-10-7/h2,4,6H,1,3,5,8H2
InChIKeyHCKSVLDUJITPMY-UHFFFAOYSA-N
XLogP0.92
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.25
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-pyrimidin-4-ylsulfanylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-4-ylsulfanylpropan-1-amine?
The IUPAC name of 3-pyrimidin-4-ylsulfanylpropan-1-amine (CID 58684602) is 3-pyrimidin-4-ylsulfanylpropan-1-amine.
What is the SMILES notation for 3-pyrimidin-4-ylsulfanylpropan-1-amine?
The canonical SMILES for 3-pyrimidin-4-ylsulfanylpropan-1-amine is NCCCSc1ccncn1.
What is the InChIKey of 3-pyrimidin-4-ylsulfanylpropan-1-amine?
The InChIKey is HCKSVLDUJITPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3S/c8-3-1-5-11-7-2-4-9-6-10-7/h2,4,6H,1,3,5,8H2.
What are the key properties of 3-pyrimidin-4-ylsulfanylpropan-1-amine?
3-pyrimidin-4-ylsulfanylpropan-1-amine has a molecular weight of 169.25 g/mol, XLogP of 0.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-4-ylsulfanylpropan-1-amine is sourced from PubChem (CID 58684602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).